4-(2-fluoro-4-iodoanilino)-N-(oxan-4-yloxy)-1H-indazole-5-carboxamide

C19H18FIN4O3 — CID 44603203

IUPAC4-(2-fluoro-4-iodoanilino)-N-(oxan-4-yloxy)-1H-indazole-5-carboxamide
SMILESO=C(NOC1CCOCC1)c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F
InChIInChI=1S/C19H18FIN4O3/c20-15-9-11(21)1-3-17(15)23-18-13(2-4-16-14(18)10-22-24-16)19(26)25-28-12-5-7-27-8-6-12/h1-4,9-10,12,23H,5-8H2,(H,22,24)(H,25,26)
InChIKeyIJOPYGAXIHQICU-UHFFFAOYSA-N
MW496.28 g/mol
LogP3.89
Rot. Bonds5

About 4-(2-fluoro-4-iodoanilino)-N-(oxan-4-yloxy)-1H-indazole-5-carboxamide

4-(2-fluoro-4-iodoanilino)-N-(oxan-4-yloxy)-1H-indazole-5-carboxamide (PubChem CID 44603203) has the molecular formula C19H18FIN4O3 and a molecular weight of 496.28 g/mol. Its IUPAC name is 4-(2-fluoro-4-iodoanilino)-N-(oxan-4-yloxy)-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name4-(2-fluoro-4-iodoanilino)-N-(oxan-4-yloxy)-1H-indazole-5-carboxamide
PubChem CID44603203
Molecular FormulaC19H18FIN4O3
Molecular Weight496.28 g/mol
Exact Mass496.04
IUPAC Name4-(2-fluoro-4-iodoanilino)-N-(oxan-4-yloxy)-1H-indazole-5-carboxamide
SMILESO=C(NOC1CCOCC1)c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F
InChIInChI=1S/C19H18FIN4O3/c20-15-9-11(21)1-3-17(15)23-18-13(2-4-16-14(18)10-22-24-16)19(26)25-28-12-5-7-27-8-6-12/h1-4,9-10,12,23H,5-8H2,(H,22,24)(H,25,26)
InChIKeyIJOPYGAXIHQICU-UHFFFAOYSA-N
XLogP3.89
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.28
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-iodoanilino)-N-(oxan-4-yloxy)-1H-indazole-5-carboxamide?
The IUPAC name of 4-(2-fluoro-4-iodoanilino)-N-(oxan-4-yloxy)-1H-indazole-5-carboxamide (CID 44603203) is 4-(2-fluoro-4-iodoanilino)-N-(oxan-4-yloxy)-1H-indazole-5-carboxamide.
What is the SMILES notation for 4-(2-fluoro-4-iodoanilino)-N-(oxan-4-yloxy)-1H-indazole-5-carboxamide?
The canonical SMILES for 4-(2-fluoro-4-iodoanilino)-N-(oxan-4-yloxy)-1H-indazole-5-carboxamide is O=C(NOC1CCOCC1)c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F.
What is the InChIKey of 4-(2-fluoro-4-iodoanilino)-N-(oxan-4-yloxy)-1H-indazole-5-carboxamide?
The InChIKey is IJOPYGAXIHQICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FIN4O3/c20-15-9-11(21)1-3-17(15)23-18-13(2-4-16-14(18)10-22-24-16)19(26)25-28-12-5-7-27-8-6-12/h1-4,9-10,12,23H,5-8H2,(H,22,24)(H,25,26).
What are the key properties of 4-(2-fluoro-4-iodoanilino)-N-(oxan-4-yloxy)-1H-indazole-5-carboxamide?
4-(2-fluoro-4-iodoanilino)-N-(oxan-4-yloxy)-1H-indazole-5-carboxamide has a molecular weight of 496.28 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-iodoanilino)-N-(oxan-4-yloxy)-1H-indazole-5-carboxamide is sourced from PubChem (CID 44603203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).